CAS RN: 53213-83-5
3,3′-DIHEPTYLOXACARBOCYANINE IODIDE
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250807 | 100mg | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS53213-83-5
- Purity/Analytical Methods: >99.0%
53213-83-5 / (2E)-3-heptyl-2-[(E)-3-(3-heptyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole iodide
Basic Information
CAS
53213-83-5
Multi CAS
Yes
Molecular Formula
C31H41In2O2
Molecular Weight
600.600000
Exact Mass
600.221280
InChI
InChI=1S/C31H41N2O2.HI/c1-3-5-7-9-15-24-32-26-18-11-13-20-28(26)34-30(32)22-17-23-31-33(25-16-10-8-6-4-2)27-19-12-14-21-29(27)35-31;/h11-14,17-23H,3-10,15-16,24-25H2,1-2H3;1H/q+1;/p-1
InChIKey
ANJZLSIIEGUCQL-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
15
Fraction Csp3
0.45
Rotatable bonds
14
H-bond acceptors
3
Molar refractivity
145.46
TPSA
29.49
LogP / Solubility
WLOGP
5.42
MLOGP
4.82
XLogP3
5.42
Consensus LogP
5.22
Log S (ESOL)
-6.36
Class (ESOL)
Insoluble
Log S (Ali)
-8.4
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.74
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.54
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
Yes
Muegge
No
Bioavailability score
0.56
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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![CAS 53213-92-6 3-PENTYL-2-((1E,3E)-5-[3-PENTYL-1,3-BENZOXAZOL-2(3H)-YLIDENE]-1,3-PENTADIENYL)-1,3-BENZOXAZOL-3-IUM IODIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/53213-92-6.gif)
